NP-MRD: Showing NP-Card for Na-Hexanoyl-Nb-inosityltryptophan (NP0337277)

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Record Information

Version

2.0

Created at

2024-09-11 10:08:05 UTC

Updated at

2024-09-11 10:08:06 UTC

NP-MRD ID

NP0337277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Na-Hexanoyl-Nb-inosityltryptophan

Description

Na-Hexanoyl-Nb-inosityltryptophan belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Na-Hexanoyl-Nb-inosityltryptophan.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312402D          

 33 35  0  0  0  0            999 V2000
   -0.3635   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -2.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -3.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END


  Mrv2104 05262312402D          

 33 35  0  0  0  0            999 V2000
   -0.3635   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -2.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -2.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -3.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)NC(CC1=CN(C2C(O)C(O)C(O)C(O)C2O)C2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C23H32N2O8/c1-2-3-4-9-16(26)24-14(23(32)33)10-12-11-25(15-8-6-5-7-13(12)15)17-18(27)20(29)22(31)21(30)19(17)28/h5-8,11,14,17-22,27-31H,2-4,9-10H2,1H3,(H,24,26)(H,32,33)

> <INCHI_KEY>
ZUUILEUIJMVLIM-UHFFFAOYNA-N

> <FORMULA>
C23H32N2O8

> <MOLECULAR_WEIGHT>
464.515

> <EXACT_MASS>
464.215865998

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.242927836493294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)-1H-indol-3-yl]propanoic acid

> <JCHEM_LOGP>
-0.010291026666665454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.461393491051846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.856535640915567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5126690152275386

> <JCHEM_POLAR_SURFACE_AREA>
172.47999999999996

> <JCHEM_REFRACTIVITY>
116.48689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)indol-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.679  -0.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.201  -1.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.230  -2.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.739  -2.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.211  -0.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.182   0.178   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.782   4.674   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.859   3.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.571   2.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.568   0.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.815  -0.145   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.338  -1.608   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.244  -2.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.776  -2.693   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.402  -1.287   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.086  -4.423   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.618  -4.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.521  -5.506   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.898  -6.912   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.211   4.259   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.918   5.097   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.548   4.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.257   5.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.884   4.538   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.407   5.375   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.327   6.912   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.311   0.899   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.229   2.439   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.523   3.281   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.211  -3.779   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.682  -3.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.053  -5.344   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.962  -6.591   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8   25                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    2   11   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   13   16   18                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    7   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    8   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   14   30   32                                                  
CONECT   32   18   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂N₂O₈

Average Mass

464.5150 Da

Monoisotopic Mass

464.21587 Da

IUPAC Name

2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)-1H-indol-3-yl]propanoic acid

Traditional Name

2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)indol-3-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)NC(CC1=CN(C2C(O)C(O)C(O)C(O)C2O)C2=C1C=CC=C2)C(O)=O

InChI Identifier

InChI=1/C23H32N2O8/c1-2-3-4-9-16(26)24-14(23(32)33)10-12-11-25(15-8-6-5-7-13(12)15)17-18(27)20(29)22(31)21(30)19(17)28/h5-8,11,14,17-22,27-31H,2-4,9-10H2,1H3,(H,24,26)(H,32,33)

InChI Key

ZUUILEUIJMVLIM-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Indolyl carboxylic acid derivative
N-alkylindole
3-alkylindole
Indole
Indole or derivatives
Cyclohexanol
Cyclitol or derivatives
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Polyol
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.01	ChemAxon
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.48 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.49 m³·mol⁻¹	ChemAxon
Polarizability	49.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Na-Hexanoyl-Nb-inosityltryptophan (NP0337277)

MOL for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

3D MOL for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

3D SDF for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

3D-SDF for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

PDB for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

3D PDB for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

SMILES for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

INCHI for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

Structure for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)

3D Structure for NP0337277 (Na-Hexanoyl-Nb-inosityltryptophan)